Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics simulation.

Nagarajan, Hemavathy; Samdani, Ansar; Umashankar, Vetrivel; Jeyakanthan, Jeyaraman

Nagarajan, Hemavathy; Samdani, Ansar; Umashankar, Vetrivel; Jeyakanthan, Jeyaraman.

Afiliação

Nagarajan H; Structural Biology and Bio-Computing Lab, Department of Bioinformatics, Alagappa University, Science Block, Karaikudi, Tamil Nadu, 630003, India.
Samdani A; Centre for Bioinformatics, Kamalnayan Bajaj Institute for Research in Vision and Ophthalmology, Vision Research Foundation, Sankara Nethralaya, Chennai, Tamil Nadu, 600006, India.
Umashankar V; Department of Bioinformatics, ICMR-National Institute of Traditional Medicine, Nehru Nagar, Belagavi, Karnataka, 590010, India.
Jeyakanthan J; Structural Biology and Bio-Computing Lab, Department of Bioinformatics, Alagappa University, Science Block, Karaikudi, Tamil Nadu, 630003, India. jjeyakanthan@alagappauniversity.ac.in.

J Comput Aided Mol Des ; 36(6): 459-482, 2022 06.

Article em En | MEDLINE | ID: mdl-35652973

Assuntos

Simulação de Dinâmica Molecular; Sítio Alostérico; Sítios de Ligação; Conformação Molecular; Conformação Proteica

Palavras-chave

Activation loop; Active; DFG; Inactive; LIMK2; Microsecond; Molecular dynamics simulation

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo

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PubMed Links

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2022 Tipo de documento: Article